1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid

C21H16ClF3N2O6S3 — CID 90911792

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(N(c2ccc(-c3ccc(Cl)cc3)s2)S(=O)O)CC1c1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H16ClF3N2O6S3/c22-14-6-4-12(5-7-14)17-8-9-18(34-17)27(35(30)31)20(19(28)29)11-16(20)13-2-1-3-15(10-13)26-36(32,33)21(23,24)25/h1-10,16,26H,11H2,(H,28,29)(H,30,31)
InChIKeyMBSRTOQGXKJOBU-UHFFFAOYSA-N
MW581.02 g/mol
LogP5.28
Rot. Bonds8

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90911792) has the molecular formula C21H16ClF3N2O6S3 and a molecular weight of 581.02 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID90911792
Molecular FormulaC21H16ClF3N2O6S3
Molecular Weight581.02 g/mol
Exact Mass579.98
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(N(c2ccc(-c3ccc(Cl)cc3)s2)S(=O)O)CC1c1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H16ClF3N2O6S3/c22-14-6-4-12(5-7-14)17-8-9-18(34-17)27(35(30)31)20(19(28)29)11-16(20)13-2-1-3-15(10-13)26-36(32,33)21(23,24)25/h1-10,16,26H,11H2,(H,28,29)(H,30,31)
InChIKeyMBSRTOQGXKJOBU-UHFFFAOYSA-N
XLogP5.28
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.02
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (CID 90911792) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(N(c2ccc(-c3ccc(Cl)cc3)s2)S(=O)O)CC1c1cccc(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MBSRTOQGXKJOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O6S3/c22-14-6-4-12(5-7-14)17-8-9-18(34-17)27(35(30)31)20(19(28)29)11-16(20)13-2-1-3-15(10-13)26-36(32,33)21(23,24)25/h1-10,16,26H,11H2,(H,28,29)(H,30,31).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 581.02 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90911792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).